Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 339.2 BDBM50124576

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50124576 (CHEMBL3623736) Show SMILES OC(=O)c1cccc(Nc2cccc(c2)S(F)(F)(F)(F)F)c1 Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-2-5-11(8-12)19-10-4-1-3-9(7-10)13(20)21/h1-8,19H,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	86	n/a	n/a	n/a	n/a	n/a	n/a
RWTH Aachen University Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 (unknown origin) using S-tetralol as substrate				Bioorg Med Chem Lett 25: 4437-40 (2015) Article DOI: 10.1016/j.bmcl.2015.09.012 BindingDB Entry DOI: 10.7270/Q2M04786
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM50124576 (CHEMBL3623736) Show SMILES OC(=O)c1cccc(Nc2cccc(c2)S(F)(F)(F)(F)F)c1 Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-2-5-11(8-12)19-10-4-1-3-9(7-10)13(20)21/h1-8,19H,(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
RWTH Aachen University Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C2 (unknown origin) using S-tetralol as substrate				Bioorg Med Chem Lett 25: 4437-40 (2015) Article DOI: 10.1016/j.bmcl.2015.09.012 BindingDB Entry DOI: 10.7270/Q2M04786
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50124576 (CHEMBL3623736) Show SMILES OC(=O)c1cccc(Nc2cccc(c2)S(F)(F)(F)(F)F)c1 Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-2-5-11(8-12)19-10-4-1-3-9(7-10)13(20)21/h1-8,19H,(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
RWTH Aachen University Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin) using arachidonic acid substrate by colorimetric assay				Bioorg Med Chem Lett 25: 4437-40 (2015) Article DOI: 10.1016/j.bmcl.2015.09.012 BindingDB Entry DOI: 10.7270/Q2M04786
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50124576 (CHEMBL3623736) Show SMILES OC(=O)c1cccc(Nc2cccc(c2)S(F)(F)(F)(F)F)c1 Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-2-5-11(8-12)19-10-4-1-3-9(7-10)13(20)21/h1-8,19H,(H,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
RWTH Aachen University Curated by ChEMBL					Assay Description Inhibition of COX1 (unknown origin) using arachidonic acid substrate by colorimetric assay				Bioorg Med Chem Lett 25: 4437-40 (2015) Article DOI: 10.1016/j.bmcl.2015.09.012 BindingDB Entry DOI: 10.7270/Q2M04786
					More data for this Ligand-Target Pair
Acid-sensing ion channel 5 (Rattus norvegicus)	BDBM50124576 (CHEMBL3623736) Show SMILES OC(=O)c1cccc(Nc2cccc(c2)S(F)(F)(F)(F)F)c1 Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-2-5-11(8-12)19-10-4-1-3-9(7-10)13(20)21/h1-8,19H,(H,20,21)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.90E+6	n/a	n/a	n/a	n/a
RWTH Aachen University Curated by ChEMBL					Assay Description Binding affinity to rat bile acid-sensitive ion channel expressed in xenopus oocytes				Bioorg Med Chem Lett 25: 4437-40 (2015) Article DOI: 10.1016/j.bmcl.2015.09.012 BindingDB Entry DOI: 10.7270/Q2M04786
					More data for this Ligand-Target Pair